Information card for entry 7020465

Structure parameters

• Formula: H40 Na O66 V19
• Calculated formula: H40 Na O66 V19
• SMILES: O[V]123[O]4[V]56(=O)[O]7[V]89(=O)[O]%10[V]%11%12(=O)[O]%13[V]%14%15(=O)[O]%16[V]%17%18(=O)[O]%14[V]%14([O]%19[V]%20%21(=O)[O]%18[V]%18%22(=O)[O]%23[V](=O)([O]1[V]14([O]4[V]7%10(=O)[O]7[V]%13%16(=O)[O]%10[V]%23(=O)([O]%17%18)[O]1[V]47%10=O)=O)([O]%20%22)[O]3[V]1(=O)([O]25)[O]2[V]%19(=O)([O]%14[V]2(=O)([O]8%11)[O]69)[O]%211)(=O)[O]%12%15.O.[V](=O)([O-])([O-])[O-].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Water-capsule strategy in crystal engineering for water-solubility conversion from insoluble to soluble.
• Authors of publication: Zhang, Lili; Zhang, Hengchao; Zhang, Weisong; Gong, Jingjing; Hu, Hailiang; Yang, Yanan; Liu, Yang; Kang, Zhenhui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 43
• Pages of publication: 13277 - 13279
• a: 13.3146 ± 0.001 Å
• b: 13.3146 ± 0.001 Å
• c: 15.876 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No